2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid

• ChemBase ID: 35249
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: C(=O)(NC(C(=O)O)CSCc1ccc(cc1)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CSCc1ccc(cc1)C
• InChI: InChI=1S/C16H23NO4S/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: CUNVVZWSABRKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid
• Synonyms: 2-[(tert-Butoxycarbonyl)amino]-3-[(4-methylbenzyl) thio]propanoic acid

Database IDs

• CAS Number: 61925-78-8
• MDL Number: MFCD01823326
• PubChem SID: 160998556
• PubChem CID: 333433

CALCULATED PROPERTIES

• Acid pKa: 3.939533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.915449
• LogD (pH = 7.4): 0.29034495
• Log P: 3.4830637
• Molar Refractivity: 87.4506 cm^3
• Polarizability: 34.16044 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false